1-{1-[6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 636247
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2cc(ncn2)C2CCNCC2)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)c1ncnc(c1)C1CCNCC1)cccc2
• InChI: InChI=1S/C21H26N6O/c28-21-25-17-3-1-2-4-19(17)27(21)16-7-11-26(12-8-16)20-13-18(23-14-24-20)15-5-9-22-10-6-15/h1-4,13-16,22H,5-12H2,(H,25,28)
• InChIKey: IYVXMKPLLTYSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.899058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.211904
• LogD (pH = 7.4): -0.45617557
• Log P: 2.0142303
• 摩尔折射率: 111.0612 cm^3
• 极化性: 41.10669 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3